OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of macrocarpal-g


Physiochemical Properties
Molecular Weight 429.645 nRot 0
Heavy Atom Molecular Weight 386.301 nRig 31
Exact Molecular Weight 429.324 nRing 6
Solubility: LogS -4.573 nHRing 2
Solubility: LogP 3.755 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 77.2681
nHD 2 BPOL 45.7159
Medicinal Chemistry Properties
QED 0.613
Synth 5.011
Natural Product Likeliness 2.84
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.086
Pgp-sub 0.01
HIA 0.107
CACO-2 -4.788
Distribution
MDCK 0.0000249
BBB 0.901
PPB 0.832474
VDSS 1.597
Metabolism
FU 0.0762124
CYP1A2-inh 0.025
CYP1A2-sub 0.462
CYP2c19-inh 0.022
CYP2c19-sub 0.943
CYP2c9-inh 0.093
CYP2c9-sub 0.094
CYP2d6-inh 0.055
CYP2d6-sub 0.889
CYP3a4-inh 0.058
CYP3a4-sub 0.769
Excretion
CL 24.026
T12 0.081
Toxicity
hERG 0.086
Ames 0.019
ROA 0.431
SkinSen 0.103
Carcinogencity 0.04
EI 0.009
Respiratory 0.821
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.667315
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A database of all the medicinal plants having PAN India presence.
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